ethyl 1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 329029
• 分子式: C20H20FN3O3S
• 平均质量: 401.4545032
• 单一同位素质量: 401.12094074
• SMILES: n12c(C(=O)N3CCC(C(=O)OCC)CC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O3S/c1-2-27-19(26)14-7-9-23(10-8-14)18(25)17-12-28-20-22-16(11-24(17)20)13-3-5-15(21)6-4-13/h3-6,11-12,14H,2,7-10H2,1H3
• InChIKey: KGRPMJUWSMOJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7612243
• LogD (pH = 7.4): 2.7628143
• Log P: 2.7628345
• 摩尔折射率: 115.1419 cm^3
• 极化性: 40.238102 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -5.97
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3